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Search term: MF = 'C_{24}H_{33}ClN_{2}O_{2}'
ChemSpider 2D Image | 1-[6-(2-Chloro-5-methylphenoxy)hexyl]-4-(2-methoxyphenyl)piperazine | C24H33ClN2O2

1-[6-(2-Chloro-5-methylphenoxy)hexyl]-4-(2-methoxyphenyl)piperazine

  • Molecular FormulaC24H33ClN2O2
  • Average mass416.984 Da
  • Monoisotopic mass416.223053 Da
  • ChemSpider ID2933476

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[6-(2-Chlor-5-methylphenoxy)hexyl]-4-(2-methoxyphenyl)piperazin [German] [ACD/IUPAC Name]
1-[6-(2-Chloro-5-methylphenoxy)hexyl]-4-(2-methoxyphenyl)piperazine [ACD/IUPAC Name]
1-[6-(2-Chloro-5-méthylphénoxy)hexyl]-4-(2-méthoxyphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[6-(2-chloro-5-methylphenoxy)hexyl]-4-(2-methoxyphenyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 551.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.4±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 91.30
ACD/KOC (pH 5.5): 212.49
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 4143.64
ACD/KOC (pH 7.4): 9643.93
Polar Surface Area: 25 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 377.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-010  (Modified Grain method)
    Subcooled liquid VP: 5.4E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04418
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059963 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.874E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -9.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2746
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3704  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5905  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8033
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.2E-006 Pa (5.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  1.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.8153 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.621 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.972E+005
      Log Koc:  5.473 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.478 (BCF = 3.008e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.561E+007  hours   (2.317E+006 days)
    Half-Life from Model Lake : 6.066E+008  hours   (2.528E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000425        0.921        1000       
   Water     0.743           4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  46.2            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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